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The Fermi-Löwdin Orbital Self-Interaction Correction

The FLOSIC Center is one of several Computational Chemical Sciences Centers funded by the U.S. Department of Energy in September 2017. Central Michigan University (CMU) is the lead institution in FLO-SIC, joined by research teams from Temple University, the University of Texas-El Paso, the University of Florida, and the University of Pittsburgh. The Center’s research is aimed at developing improved first-principles methods for computationally modeling molecules and materials at the atomic level. The ultimate goal of the Center is to produce open source software that allows efficient and predictive modeling of materials without unphysical effects of electron self-interaction, the major flaw present in existing methods.

  • Invited talk:  Juan Peralta gave an invited talk at the 2019 APS March Meeting in Boston: Improving the prediction of magnetic interactions from DFT methods: Non-collinear magnetism and self-interaction.
  • PUBLICATION:  Perdew-Zunger self-interaction correction:  How wrong for uniform densities and large-Z atoms?  Biswajit Santra and John. P. Perdew, to appear in J. Chem. Phys., May 2019.  ArXiV:
  • PUBLICATION:  Stretched or noded orbital densities and self-interaction correction in density functional theory. Chandra Shahi, Puskar Bhattarai, Kamal Wagle, Biswajit Santra, Sebastian Schwalbe, Torsten Hahn, Jens Kortus, Koblar A. Jackson, Juan E. Peralta, Kai Trepte, Susi Lehtola, Niraj K. Nepal, Hemanadhan Myneni, Bimal Neupane, Santosh Adhikari, Adrienn Ruzsinszky, Yoh Yamamoto, Tunna Baruah, Rajendra R. Zope, and John P. Perdew, to appear in J. Chem., May, 2019. Phys. DOI: 10.1063/1.5087065 
  • PUBLICATION:  Analytic Atomic Gradients in the Fermi- Löwdin obital self-interaction correction. K. Trepte, S. Schwalbe, T. Hahn, J. Kortus, D-y. Kao, Y. Yamamoto, T. Baruah, R. R. Zope, K. P. K. Withanage, J. E. Peralta, and K. A. Jackson, J. Comp. Chem. 40, 820-825 (2019) link to the article
  • PUBLICATION and COVER: The Effect of Topology in Lewis Pair Functionalized Metal Organic Frameworks on CO2 Adsorption and Hydrogenation, Jingyun Ye, Lin Li, and J. Karl Johnson, Catalysis Science & Technology, 8, 4609 (2018) link to the article - link to the news release
  • PUBLICATION: Shrinking self-interaction errors with the Fermi-Löwdin orbital self-interaction corrected density functional approximation, K. Sharkas, L. Li, K. Trepte, K. P. K. Withanage, R. P. Joshi, R. R. Zope, T. Baruah, J. K. Johnson, K. A. Jackson, and J. E. Peralta, accepted in J. Phys. Chem. A 122, 9307-9315 (2018) link to the article
  • PUBLICATION: Fermi- Löwdin orbital self-interaction correction to magnetic exchange couplings. R. P. Joshi, K. Trepte, K. P. K. Withanage, K. Sharkas, Y. Yamamoto, L. Basurto, R. R. Zope, T. Baruah, K. A. Jackson, and J. E. Peralta, published in J. Chem. Phys. 149, 164101 (2018) link to the article
  • Sept. 2018: The all-hands FLOSIC meeting at CMU was a success! More than 40 people attended
  • PUBLICATION: On the question of the total energy in the Fermi- Löwdin orbital self-interaction correction method. Kushantha P. K. Withanage, Kai Trepte, Juan E. Peralta, Tunna Baruah, Rajendra Zope, and Koblar A. Jackson, J. Chem. Theory Comput. 14, 4122 (2018) link to the article
  • PUBLICATION: D-y. Kao, K. Withanage, T. Hahn, J. Batool, J. Kortus, and K. Jackson, Self-consistent self-interaction corrected density functional theory calculations for atoms using Fermi-Löwdin orbitals: Optimized Fermi-orbital descriptors for Li – Kr., J. Chem. Phys. 147, 164107 (2017) link to the article